3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide

C17H15NO3S — CID 162398781

IUPAC3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide
SMILESC=CCc1cc(OC)ccc1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-3-6-12-11-13(21-2)9-10-14(12)17-15-7-4-5-8-16(15)22(19,20)18-17/h3-5,7-11H,1,6H2,2H3
InChIKeyNVJGYBFBHDYQIL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.96
Rot. Bonds4

About 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide

3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 162398781) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide
PubChem CID162398781
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide
SMILESC=CCc1cc(OC)ccc1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-3-6-12-11-13(21-2)9-10-14(12)17-15-7-4-5-8-16(15)22(19,20)18-17/h3-5,7-11H,1,6H2,2H3
InChIKeyNVJGYBFBHDYQIL-UHFFFAOYSA-N
XLogP2.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(6-Methoxy-3,4-Dihydroisoquinolin-1-Yl)benzenesulfonamide
CID 56928044
3-Phenoxy-1,2-benzothiazole 1,1-dioxide
CID 686407
3-(4-Ethylphenoxy)-1,2-benzisothiazole 1,1-dioxide
CID 689653
3-p-Tolyloxy-benzo[d]isothiazole 1,1-dioxide
CID 747902
3-(2,5-Dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 706526
3-(2-Methylphenoxy)-1,2-benzothiazole 1,1-dioxide
CID 790224
1,2-Benzisothiazole, 3-(1-naphthalenyloxy)-, 1,1-dioxide
CID 790225
3-(Naphthalen-2-yloxy)-1,2-benzothiazole 1,1-dioxide
CID 790223
2-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 137649805
2-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 137650504
L 651142
CID 6438818
N'-(1-(4-Methoxyphenyl)propylidene)-4-methylbenzenesulfonohydrazide
CID 5348286

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide (CID 162398781) is 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide is C=CCc1cc(OC)ccc1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is NVJGYBFBHDYQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-3-6-12-11-13(21-2)9-10-14(12)17-15-7-4-5-8-16(15)22(19,20)18-17/h3-5,7-11H,1,6H2,2H3.
What are the key properties of 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide?
3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 313.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-prop-2-enylphenyl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 162398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).